(E)-N-(diaminomethylidene)-3-[4-fluoro-2-(3-hydroxyphenyl)phenyl]-2-methylprop-2-enamide

C17H16FN3O2 — CID 58214846

IUPAC(E)-N-(diaminomethylidene)-3-[4-fluoro-2-(3-hydroxyphenyl)phenyl]-2-methylprop-2-enamide
SMILESC/C(=C\c1ccc(F)cc1-c1cccc(O)c1)C(=O)N=C(N)N
InChIInChI=1S/C17H16FN3O2/c1-10(16(23)21-17(19)20)7-12-5-6-13(18)9-15(12)11-3-2-4-14(22)8-11/h2-9,22H,1H3,(H4,19,20,21,23)/b10-7+
InChIKeyJSEFRBXVXCFPLY-JXMROGBWSA-N
MW313.33 g/mol
LogP2.40
Rot. Bonds3

About (E)-N-(diaminomethylidene)-3-[4-fluoro-2-(3-hydroxyphenyl)phenyl]-2-methylprop-2-enamide

(E)-N-(diaminomethylidene)-3-[4-fluoro-2-(3-hydroxyphenyl)phenyl]-2-methylprop-2-enamide (PubChem CID 58214846) has the molecular formula C17H16FN3O2 and a molecular weight of 313.33 g/mol. Its IUPAC name is (E)-N-(diaminomethylidene)-3-[4-fluoro-2-(3-hydroxyphenyl)phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(diaminomethylidene)-3-[4-fluoro-2-(3-hydroxyphenyl)phenyl]-2-methylprop-2-enamide
PubChem CID58214846
Molecular FormulaC17H16FN3O2
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC Name(E)-N-(diaminomethylidene)-3-[4-fluoro-2-(3-hydroxyphenyl)phenyl]-2-methylprop-2-enamide
SMILESC/C(=C\c1ccc(F)cc1-c1cccc(O)c1)C(=O)N=C(N)N
InChIInChI=1S/C17H16FN3O2/c1-10(16(23)21-17(19)20)7-12-5-6-13(18)9-15(12)11-3-2-4-14(22)8-11/h2-9,22H,1H3,(H4,19,20,21,23)/b10-7+
InChIKeyJSEFRBXVXCFPLY-JXMROGBWSA-N
XLogP2.40
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(diaminomethylidene)-3-[4-fluoro-2-(3-hydroxyphenyl)phenyl]-2-methylprop-2-enamide?
The IUPAC name of (E)-N-(diaminomethylidene)-3-[4-fluoro-2-(3-hydroxyphenyl)phenyl]-2-methylprop-2-enamide (CID 58214846) is (E)-N-(diaminomethylidene)-3-[4-fluoro-2-(3-hydroxyphenyl)phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for (E)-N-(diaminomethylidene)-3-[4-fluoro-2-(3-hydroxyphenyl)phenyl]-2-methylprop-2-enamide?
The canonical SMILES for (E)-N-(diaminomethylidene)-3-[4-fluoro-2-(3-hydroxyphenyl)phenyl]-2-methylprop-2-enamide is C/C(=C\c1ccc(F)cc1-c1cccc(O)c1)C(=O)N=C(N)N.
What is the InChIKey of (E)-N-(diaminomethylidene)-3-[4-fluoro-2-(3-hydroxyphenyl)phenyl]-2-methylprop-2-enamide?
The InChIKey is JSEFRBXVXCFPLY-JXMROGBWSA-N. The full InChI is InChI=1S/C17H16FN3O2/c1-10(16(23)21-17(19)20)7-12-5-6-13(18)9-15(12)11-3-2-4-14(22)8-11/h2-9,22H,1H3,(H4,19,20,21,23)/b10-7+.
What are the key properties of (E)-N-(diaminomethylidene)-3-[4-fluoro-2-(3-hydroxyphenyl)phenyl]-2-methylprop-2-enamide?
(E)-N-(diaminomethylidene)-3-[4-fluoro-2-(3-hydroxyphenyl)phenyl]-2-methylprop-2-enamide has a molecular weight of 313.33 g/mol, XLogP of 2.40, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(diaminomethylidene)-3-[4-fluoro-2-(3-hydroxyphenyl)phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 58214846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).